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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
12-Keto-tetrahydro-leukotriene B412-Keto-tetrahydro-LTB4ME4274165280492C02165824.917336.3242663
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME427417535C0123486.9667102.0556603
1-Methylhistamine1-MethylhistamineME4274183614C0512773.5933126.1026108
1-Methylhistidine1-MethylhistidineME42741964969C0115281.35575170.0921134
1-Pyrroline-2-carboxylic acid1-Pyrroline-2-carboxylic acidME427420440046C0356491.6641114.0550968
1-Pyrroline-4-hydroxy-2-carboxylate1-Pyrroline-4-hydroxy-2-carboxylateME427421440282C04282303.467130.0500177
2-Aminophenol2-AminophenolME4274225801C0198734.12605110.0600691
2-Dehydropantoate2-Dehydropantoic acidME42742338C00966389.76146.0597969
2-Ketobutyric acid3-Methyl pyruvic acidME42742458C00109288.692102.0550391
2-Naphthol2-NaphtholME4274258663C11713688.4185144.0652791
2-Phenylacetamide2-PhenylacetamideME4274267680C02505178.053136.07576
3-Dehydrosphinganine3-KetosphinganineME427427439853C02934788.483300.2884167
3-Sulfinylpyruvic acid-ME427428110C0552745.89235152.9948242
4,5-Dihydroorotic acid4,5-Dihydroorotic acidME427429439216C00337179.031158.9612035
5-(2-Hydroxyethyl)-4-methylthiazole5-(2-Hydroxyethyl)-4-methylthiazoleME4274301136C04294316.43144.0476666
5,6-Dihydro-5-fluorouracil-ME427431121997C16630144.3385133.0316659
5-Hydroxylysine5-HydroxylysineME4274323032849C1674174.5495163.1073942
5-Methylthioadenosine5'-MethylthioadenosineME427433439176C00170377.527298.0953333
5-phosphonooxy-L-lysine-ME42743425163995C0336681.9686243.0730941
6-Amino-6-deoxyfutalosine-ME42743556927843C20773325.1615413.1221835
AcetylcholineAcetylcholineME427436187C0199693.6146146.1172995
AcetylphosphateAcetylphosphateME427437186C00227179.778139.9820748
Allocholic acidAllocholic acidME427438221493C00695838.9995408.3662657
alpha-Tocopherolalpha-TocopherolME42743914985C02477524.126430.2406698
Aminoadipic acidAminoadipic acidME42744092136C0095695.4502162.0760486
AMPAMPME4274416083C00020282.6095348.0684207
Antibiotic JI-20A-ME427442512870C17704739.222482.3264073
Argininosuccinic acidArgininosuccinic acidME42744316950C0340686.2388291.1282108
AspartameAspartameME427444134601C11045416.2835295.1272032
BetaineBetaineME427445247C0071988.6907118.0849853
Betaine aldehydeBetaine aldehydeME427446249C0057695.3988102.091914
CarnosineCarnosineME427447439224C0038681.3668227.113488
CholineCholineME427448305C00114137.0045104.1061042
cis-4-Hydroxy-D-prolinecis-4-Hydroxy-D-prolineME427449440014C0344086.3942132.0653589
CiticolineCDP-cholineME42745013804C0030789.1003489.1114547
CMPCMPME4274516131C0005596.4734324.0572137
CorticosteroneCorticosteroneME4274525753C02140706.2485347.2194149
CortisolCortisolME4274535754C00735659.774363.2140037
CreatineCreatineME427454586C0030093.1181132.0756528
CreatinineCreatinineME427455588C0079189.3776114.0658419
Cyclic GMP3',5' cyclic GMPME427456135398570C00942794.075346.3302183
CytosineCytosineME427457597C0038097.44095112.0506693
D-4-Phosphopantothenate(R)-4'-Phosphopantothenic acidME42745841635C03492313.372299.0811173
Dehypoxanthine futalosineDehypoxanthine futalosineME42745925137931C1701086.1212296.0642731
Deoxycholic acidDeoxycholic acidME427460222528C04483790.3655393.2827764
DeoxycytidineDeoxycytidineME42746113711C00881749.419227.1637163
DeoxyuridineDeoxyuridineME42746213712C00526774.422228.1954449
D-FructoseFructoseME427463439163C00095690.1885181.0142837
D-Glucose 1-phosphateGlucose 1-phosphateME42746465533C0010389.40155261.0361322
Dodecanoic acidLauric acidME4274653893C0267934.1886199.9874057
D-RiboseRiboseME4274665779C00121127.678151.0352467
ErgocalciferolVitamin D2ME4274675280793C05441797.1855397.1990957
ErgothioneineErgothioneineME4274683037043C0557097.38925230.0943406
Erucic acidcis-Erucic acidME4274695281116C08316770.879338.3410702
gamma-Aminobutyric acidgamma-Aminobutyric acidME427470119C00334105.6955104.1061114
gamma-Glutamylcysteinegamma-GlutamylcysteineME427471123938C00669434.9015251.0685052
gamma-L-Glutamyl-L-2-aminobutyrate-ME4274727014903C21015511.196233.0910782
Gentamicin C1a-ME42747372396C00908450.506432.278672
Gentisic acidGentisic acidME4274743469C00628808.7755154.9896356
GMPGMPME427475135398631C00144141.963364.0628949
GuanineGuanineME427476135398634C00242295.017152.0564932
GuanosineGuanosineME427477135398635C00387295.017284.0980513
Hippuric acidHippuric acidME427478464C01586456.675180.0650433
Hydrogen phosphatePhosphoric acidME4274791004C00009153.9798.98387021
IMPIMPME427480135398640C00130149.858349.0534732
IndoleIndoleME427481798C00463573.77118.0651346
Indoleglycerol phosphate-ME427482444150C0350686.8329288.0734139
Isocitric acidIsocitric acidME4274831198C00311139.238192.0321603
Kynurenic acidKynurenic acidME4274843845C01717411.5515190.0497674
L-2,4-diaminobutyric acid2,4-Diaminobutyric acidME427485134490C03283584.913118.0660629
L-ArginineArginineME4274866322C0006281.3894175.1187227
L-AsparagineAsparagineME4274876267C0015283.103133.0605947
L-CarnitineCarnitineME42748810917C0031887.27295162.1120076
L-CystineCystineME42748967678C0049181.52915241.1284285
L-GlutamineGlutamineME4274905961C0006484.7034147.0762909
L-HistidineHistidineME4274916274C0013581.0159156.0768164
Linoleic acidLinoleic acidME4274925280450C01595838.187280.2631022
L-IsoleucineIsoleucineME4274936306C00407347.051132.1027952
L-LeucineLeucineME4274946106C00123310.143132.1019689
L-LysineLysineME4274955962C0004774.63245147.112701
L-MethionineMethionineME4274966137C00073118.999150.0582029
L-PhenylalaninePhenylalanineME42749771567C00079334.8235166.0837578
L-ProlineProlineME427498145742C0014894.67215116.0695572
L-Rhamnofuranose-ME42749911953811C0243170.7517164.0707085
L-SerineSerineME4275005951C0006583.0688106.0495101
L-ThreonineThreonineME4275016288C0018886.34545120.0647339
L-TryptophanTryptophanME4275026305C00078389.7295205.0966077
L-TyrosineTyrosineME4275036057C00082213.1785182.0803667
L-ValineValineME4275046287C00183139.762118.0854839
Methyl beta-D-galactosideMethyl beta-D-galactosideME42750594214C03619131.435176.971698
myo-InositolMyo-inositolME427506892C00137770.6025181.0140536
N6-Acetyl-L-lysineN6-AcetyllysineME42750792832C0272797.4596189.1228471
N-Acetyl-alpha-D-glucosamine 1-phosphate-ME427508440364C0450193.9054284.0519193
NiacinamideNiacinamideME427509936C0015397.8966123.0544798
NorepinephrineNorepinephrineME427510439260C0054733.9434169.9770116
Oleic acidOleic acidME427511445639C00712769.886282.2799153
O-PhosphoethanolaminePhosphoethanolamineME4275121015C0034682.847142.0259898
OrnithineOrnithineME4275136262C0007774.63245133.0970815
Palmitic acidPalmitic acidME427514985C00249724.5185256.2624713
Palmitoleic acidPalmitoleic acidME427515445638C08362838.125255.2310763
Palmitoyl-L-carnitineCAR 16:0ME427516-C02990804.0185400.3401992
p-Aminobenzoic acidp-Aminobenzoic acidME427517978C0056893.21095138.0546372
Pantothenic acidPantothenic acidME4275186613C00864351.889220.1173406
PhenylacetylglycinePhenylacetylglycineME42751968144C05598487.0485194.0803054
PhosphorylcholineCholine phosphateME4275201014C0058884.557184.0726495
PhytosphingosinePhytosphingosineME427521122121C12144761.798318.2984551
Pipecolic acidPipecolic acidME427522439227C0040886.9845130.0491734
Prostaglandin F2aPGF2alphaME4275235280363C00639691.6825337.2352045
Protoporphyrinogen IXProtoporphyrinogen IXME427524121893C01079826.617568.3345052
Pyridoxamine 5-phosphatePyridoxamine 5'-phosphateME4275251053C0064783.291249.0627792
Pyrimidodiazepine-ME427526135398683C02587287.5265221.091613
Pyroglutamic acidPyroglutamic acidME4275277405C01879205.4365130.0502227
Pyrrolidonecarboxylic acidPyroglutamic acidME427528439685C02237609.396130.0487954
(R)-5,6-Dihydrothymine-ME427414676415C21028379.753128.0699884
Retinoyl b-glucuronideRetinoyl beta-glucuronideME4275295281877C11061798.3975476.2739684
RiboflavinRiboflavinME427530493570C00255441.034377.1435091
(S)-2,3,4,5-tetrahydropyridine-2-carboxylate(S)-1-Piperideine-6-carboxylic acidME42741524771808C00450362.383128.070005
SaccharopineSaccharopineME427531160556C0044994.8208276.1175619
S-AdenosylhomocysteineS-AdenosylhomocysteineME427532439155C0002197.6196385.1256251
S-AdenosylmethionineS-AdenosylmethionineME42753334755C00019790.351398.241845
Se-MethylselenocysteineSe-MethylselenocysteineME427534147004C05689302.99182.983879
SorbitolSorbitolME4275355780C00794107.481182.9861291
SpermidineSpermidineME4275361102C00315838144.9819087
SphinganineSphinganineME42753791486C00836762.4445302.3034456
SphingosineSphingosineME4275385280335C00319773.2745300.288564
SucroseSucroseME4275395988C00089733.5765343.2956637
TaurineTaurineME4275401123C00245190.029125.9862491
ThiamineThiamineME4275411130C0037884.68885265.1110141
Thiamine aldehyde-ME427542440815C05856351.845264.0809898
Thiamine monophosphateThiamine monophosphateME4275431131C0108185.386345.0762476
ThymineThymineME4275441135C00178345.2995125.9865306
UMPUMPME4275456030C00105138.581325.0411857
UracilUracilME4275461174C00106204.073113.033695
Uric acidUric acidME4275471175C0036698.089169.0355688
UridineUridineME4275486029C00299141.17245.0761278
Vanillylmandelic acidVanillylmandelic acidME4275491245C05584683.6175198.1849171


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-Dehydrocorticosterone11-DehydrocorticosteroneME4275526290C05490796.154325.1847631
12,13-DHOME12,13-DiHOMEME42755310236635C14829818.706295.2274254
13-L-Hydroperoxylinoleic acid13S-HpODEME4275545280720C04717796.06293.2126872
14,15-DiHETrE14,15-DiHETrEME4275555283147C14775768.5185337.2389761
15-Deoxy-d-12,14-PGJ215-Deoxy-delta-12,14-PGJ2ME4275565311211C14717808.806315.1962739
16(R)-HETE16R-HETEME4275579548884C14778834.545319.2284443
17a-EstradiolEstradiol-17alphaME42755868570C02537813.187271.2282673
1-HexadecanolCetyl alcoholME4275592682C00823751.326241.0393299
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate3-Phosphoglyceric acidME427550439183C0019769.7785166.9745736
3-AMP3'-AMPME42756041211C01367293.7346.0563167
4-Pyridoxic acid4-Pyridoxic acidME4275616723C00847341.6275182.0454716
5-Benzoylphosphoadenosine-ME427630441016C06433317.406432.0741058
5-KETE5-Oxo-ETEME4275625283159C14732691.7825319.2254943
6-Hydroxynicotinate6-Hydroxynicotinic acidME42756372924C01020601.438138.0198386
6-Keto-prostaglandin F1a6-Keto-PGF1alphaME4275645280888C05961518.0135369.2288174
6-Phospho-2-dehydro-D-gluconate-ME4275656602434C0121869.7704273.0022317
6-Phosphogluconic acid6-Phosphogluconic acidME42756691493C0034572.1197275.0208193
AdenineAdenineME427567190C00147291.5134.0468871
AdenosineAdenosineME42756860961C00212338.165266.0897639
Adenosine diphosphate riboseADP-riboseME427569445794C0030198.35165540.0583792
ADPADPME4275706022C0000890.88975426.0218817
all-trans-Retinoic acidRetinoic acidME427571444795C00777812.162299.2014929
Alpha-D-Glucose 1,6-bisphosphateGlucose 1,6-bisphosphateME42757282400C0123167.5641338.9874087
AnserineAnserineME427573112072C01262135.627239.1150083
Arachidic acidArachidic acidME42757410467C06425777.7065311.1687585
Arachidonic acidArachidonic acidME427575444899C00219825.369303.2330061
Bovinic acidRumenic acidME4275765280644C04056806.586279.2345671
Chenodeoxycholic acidChenodeoxycholic acidME42757710133C02528785.408391.284756
cis-Aconitatecis-Aconitic acidME427578643757C0041771.80215173.0088327
Citric acidCitric acidME427579311C0015869.93955191.019326
CitrullineCitrullineME4275809750C0032787.61415176.1023692
CytidineCytidineME4275816175C0047597.5884244.0917691
Cytidine monophosphate N-acetylneuraminic acidCytidine monophosphate N-acetylneuraminic acidME427582448209C0012877.5115613.146059
D-ArabitolArabitolME42758394154C0190490.26495151.0603418
DehydroepiandrosteroneDehydroepiandrosteroneME4275845881C01227833.157269.2128609
DeoxyguanosineDeoxyguanosineME427585135398592C00330311.9405266.0897437
DeoxyinosineDeoxyinosineME427586135398593C05512338.728253.0920809
D-Glucuronic AcidGlucuronic acidME42758794715C0019179.27185193.034367
dGMPdGMPME427588135398597C00362141.551346.0547912
DimethylglycineDimethylglycineME427589673C0102679.0559102.0550771
D-MannoseMannoseME42759018950C00159108.221179.052499
Docosahexaenoic acidDocosahexaenoic acidME427591445580C06429821.46327.2310254
D-Ribulose 5-phosphateRibulose 5-phosphateME427592439184C0019975.5779229.0116361
D-XyloseXyloseME427593135191C0018193.1252149.0450379
FADFADME427594643975C00016355.894784.151093
FMNFMNME427595643976C00061384.847455.0960642
Fructose 1,6-bisphosphateFructose 1,6-bisphosphateME427596172313C00354813.5205339.2001735
Fucose 1-phosphateFucose 1-phosphateME42759765369C0298575.76695243.0275374
GalactinolGalactinolME42759811727586C01235820.378323.0972433
Gamma-Linolenic acidgamma-Linolenic acidME4275995280933C06426827.4535277.2173468
Hepoxilin B3Hepoxilin B3ME42760016759353C14810798.1375335.2225227
HypoxanthineHypoxanthineME427601135398638C00262165.3455135.0304884
InosineInosineME427602135398641C00294296.1295267.0744501
KetoleucineKetoleucineME42760370C00233334.977129.0554887
L-ArogenateArogenic acidME427604439319C00826157.549226.0720558
L-Malic acidMalic acidME427605222656C0014973.0217133.0135944
Methyl jasmonateMethyl jasmonateME4276065281929C11512761.254223.1338325
N-Acetyl-beta-alanineN-Acetyl-beta-alanineME42760776406C01073411.538130.0510394
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME42760874839C03519381.917206.0823072
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME427609440001C0341080.6587324.0926374
Oxalacetic acidOxaloacetic acidME427610970C00036805.906112.9834148
Oxoadipic acidOxoadipic acidME42761171C00322175.5905158.976195
PhenylethylaminePhenylethylamineME4276121001C05332488.055121.0288444
Picolinic acidPicolinic acidME4276131018C10164481.388122.0251628
Prostaglandin D2PGD2ME427614448457C00696602.143351.218117
Prostaglandin J2PGJ2ME4276155280884C05957739.244333.2072473
PseudouridinePseudouridineME42761615047C0206798.35165243.0618561
(R)-3-Hydroxybutyric acid3R-Hydroxybutyric acidME42755192135C0108991.46825103.0397585
RaffinoseRaffinoseME427617439242C0049298.0448503.1672239
RetinolRetinolME427618445354C00473751.326285.0645812
Shikimic acidShikimic acidME4276198742C0049331.9057173.045075
Stearic acidStearic acidME4276205281C01530758.018265.1478185
ThioguanineThioguanineME4276212723601C0764896.4748166.0175601
ThreonateThreonic acidME4276225460407C0162073.4206135.028758
Thromboxane B2TXB2ME4276235280890C05963588.027369.2286992
ThymidineThymidineME4276245789C00214555.9245242.1761371
trans-Cinnamatetrans-Cinnamic acidME427625444539C00423561.475131.0491073
TrehaloseTrehaloseME4276267427C0108397.8683341.1091378
Uridine diphosphate glucoseUDP-glucoseME4276278629C0002978.14025565.044835
Uridine diphosphate-N-acetylglucosamineUDP-N-acetylglucosamineME427628445675C0004380.0158606.0818736
XanthineXanthineME4276291188C00385163.9675151.0245964


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